Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

(5-Phenylisoxazol-3-yl)methanol

Simulation outputs:

InChI=1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.20242
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2
Note 1 needs higher field (aromatic overlap)
Note 2 20,12 missing (saturated?)

Sample description:

Compound Type Concentration
(5-Phenylisoxazol-3-yl)methanol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 17 18 19 20 21
14 7.546 7.639 7.639 2.908 2.908 0 0 0
15 0 7.565 1.5 7.549 0 0 0 0
16 0 0 7.565 0 7.549 0 0 0
17 0 0 0 7.889 1.5 0 0 0
18 0 0 0 0 7.889 0 0 0
19 0 0 0 0 0 6.853 0 0
20 0 0 0 0 0 0 4.751 12.55
21 0 0 0 0 0 0 0 4.754

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
1.0 standard
0.503762 standard
0.0149965 standard
0.0267698 standard
0.0275146 standard
0.0284781 standard
0.102593 standard
0.43895 standard
0.317084 standard
0.0939747 standard
0.0569859 standard
0.0586699 standard
0.216758 standard
0.254586 standard
0.217696 standard
0.236667 standard
1.0 standard
0.502442 standard
0.228008 standard
0.378609 standard
0.367332 standard
0.636695 standard
0.344849 standard
0.303457 standard
0.198183 standard
0.0888041 standard
1.0 standard
0.501111 standard
0.302619 standard
0.421044 standard
0.540947 standard
0.279768 standard
0.288024 standard
0.22671 standard
0.116104 standard
1.0 standard
0.500656 standard
0.33984 standard
0.429555 standard
0.496193 standard
0.0281801 standard
0.257688 standard
0.279804 standard
0.240127 standard
0.132251 standard
1.0 standard
0.500535 standard
0.349977 standard
0.43205 standard
0.481288 standard
0.0259641 standard
0.251433 standard
0.275206 standard
0.24371 standard
0.138148 standard
1.0 standard
0.500458 standard
0.357363 standard
0.4351 standard
0.468355 standard
0.0249901 standard
0.245919 standard
0.270579 standard
0.245705 standard
0.143684 standard
1.0 standard
0.500322 standard
0.381505 standard
0.474237 standard
0.402901 standard
0.0277101 standard
0.231278 standard
0.23991 standard
0.24568 standard
0.178264 standard
1.00022 standard
0.500773 standard
0.0162892 standard
0.138722 standard
0.379871 standard
0.490529 standard
0.361497 standard
0.123616 standard
0.033717 standard
0.221013 standard
0.233215 standard
0.236265 standard
0.199963 standard
1.00039 standard
0.501316 standard
0.0113107 standard
0.0207384 standard
0.111036 standard
0.475295 standard
0.326884 standard
0.107704 standard
0.0404747 standard
0.0402653 standard
0.213903 standard
0.237299 standard
0.211844 standard
0.21566 standard
0.216079 standard
1.0 standard
0.502616 standard
0.0130877 standard
0.0236509 standard
0.0230994 standard
0.103702 standard
0.485026 standard
0.220688 standard
0.319012 standard
0.0969219 standard
0.047955 standard
0.0490832 standard
0.213782 standard
0.245746 standard
0.215546 standard
0.228336 standard
1.0 standard
0.503762 standard
0.0149965 standard
0.0267696 standard
0.0275148 standard
0.0284781 standard
0.102593 standard
0.438955 standard
0.317088 standard
0.0939757 standard
0.0569859 standard
0.0586699 standard
0.216761 standard
0.254588 standard
0.217698 standard
0.236668 standard
1.0 standard
0.505101 standard
0.0166744 standard
0.0298191 standard
0.0340254 standard
0.10344 standard
0.145959 standard
0.276988 standard
0.355284 standard
0.322992 standard
0.0957912 standard
0.0672749 standard
0.216239 standard
0.26106 standard
0.223671 standard
0.240028 standard
1.0 standard
0.505829 standard
0.0173962 standard
0.0313254 standard
0.0371815 standard
0.106137 standard
0.139967 standard
0.242143 standard
0.369498 standard
0.325981 standard
0.0970773 standard
0.0715508 standard
0.219633 standard
0.262715 standard
0.223094 standard
0.242563 standard
1.0 standard
0.50662 standard
0.0182012 standard
0.0327291 standard
0.0405713 standard
0.106883 standard
0.135881 standard
0.211335 standard
0.36438 standard
0.33075 standard
0.0998942 standard
0.073948 standard
0.221346 standard
0.262477 standard
0.225271 standard
0.243 standard
1.0 standard
0.508317 standard
0.0199239 standard
0.0354957 standard
0.0460073 standard
0.112463 standard
0.128928 standard
0.176611 standard
0.307942 standard
0.335741 standard
0.103716 standard
0.221316 standard
0.262793 standard
0.230775 standard
0.246064 standard
1.0 standard
0.509255 standard
0.020498 standard
0.0368574 standard
0.0481728 standard
0.11141 standard
0.127129 standard
0.167349 standard
0.150927 standard
0.303117 standard
0.345181 standard
0.106341 standard
0.22338 standard
0.262131 standard
0.233597 standard
0.249461 standard
1.00216 standard
0.517597 standard
0.0215016 standard
0.038676 standard
0.0508407 standard
0.116047 standard
0.126224 standard
0.162463 standard
0.123064 standard
0.298496 standard
0.353155 standard
0.111302 standard
0.228948 standard
0.269114 standard
0.237764 standard
0.250081 standard
0.0158887 standard
1.0 standard
0.0158887 standard
0.542535 standard
0.0259233 standard
0.0468824 standard
0.0604795 standard
0.132547 standard
0.116806 standard
0.142856 standard
0.0819284 standard
0.295634 standard
0.392401 standard
0.136254 standard
0.245765 standard
0.279691 standard
0.25567 standard
0.269983 standard
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